aluminum (8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one phosphate

Systemtic Name: aluminum (8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one phosphate Openeye Name: aluminum (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one phosphate CAS Name: aluminum (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one phosphate IUPAC Name: aluminum (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one phosphate Traditional Name: aluminum (8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one phosphate Formula: C21H28AlO9P MolecularWeight: 482.396919

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O.[O-]P(=O)([O-])[O-].[Al+3]

Isomeric SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O.[O-]P(=O)([O-])[O-].[Al+3]

InChI

InChI=1S/C21H28O5.Al.H3O4P/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;;1-5(2,3)4/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3;;(H3,1,2,3,4)/q;+3;/p-3/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1